(2S,5aS,8aR)-6-[(4-carboxylatophenyl)methyl]-2-[3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]-1-methyl-5-oxo-octahydropyrrolo[3,2-e][1,4]diazepin-1-ium
AlkaPlorer ID: AK445476
Synonym: None
IUPAC Name: 4-[[2-[3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-6-yl]methyl]benzoic acid
Structure
SMILES: CN1C(CCC(=O)N2CCC(O)CC2)CNC(=O)C2C1CCN2CC1=CC=C(C(=O)O)C=C1
InChI: InChI=1S/C24H34N4O5/c1-26-18(6-7-21(30)27-11-8-19(29)9-12-27)14-25-23(31)22-20(26)10-13-28(22)15-16-2-4-17(5-3-16)24(32)33/h2-5,18-20,22,29H,6-15H2,1H3,(H,25,31)(H,32,33)
InChIKey: LKWHTWHZXWFWQH-UHFFFAOYSA-N
Reference
Cycloartane-Type Triterpenoids from the Resinous Exudates of <i>Commiphora opobalsamum</i>
PubChem CID: 75111988
COCONUT: CNP0455084.1
Source
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Properties Information
Molecule Weight: 458.55900000000025
TPSA？: 113.42
MolLogP？: 0.5214000000000023
Number of H-Donors: 3
Number of H-Acceptors: 6
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
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